Impact of Applied Pressure on Tin-Based Cubic Halide Perovskite ASnX3 (A = Li, Na and X = Cl, Br, and I) in Reference to Their Optoelectronic Applications

IF 4.3 3区 工程技术 Q2 ENERGY & FUELS
M. D. Ratul Hasan, Imtiaz Ahamed Apon, Istiak Ahmed Ovi, Fatema-Tuz -Zahra
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引用次数: 0

Abstract

Semiconductor behavior has emerged as a promising substance for numerous advancements in natural energy production, storage, and conversion, as well as in medical technology due to exceptional properties and capabilities of the perovskites. Additionally, this property also presents a great opportunity for solar cells to serve as a substitute for conventional silicon-based photovoltaic systems, as they provide greater efficiency and cost-effective conversion of sunlight to electricity. Here, we are for the first time investigating lead-free environment-friendly cubic perovskites ASnX3 (A = Na and Li; X = Cl, Br, and I) under different hydrostatic pressures ranging from 0 to 5 GPa. Utilizing the GGA + PBE functional method with a space group of 221 (Pm3m), ASnX3 compounds (A = Na and Li; X = Cl, Br, and I) demonstrate direct bandgaps at 0 GPa, ranging from 0.790 to 0.282 eV for Li-based halides and 0.760–0.296 eV for Na-based halides, characterizing their semiconductor nature within the perovskite crystal lattice. Furthermore, our analysis revealed that the conduction band and the valence band intersect at a point above the Fermi level which influences the transition of semiconductor to metal or the creation of a half-metallic state. The optical and structural properties of the compound were also examined, and as the pressure rose from 0 to 5 GPa, the absorption redshift occurred. The analysis of magnetic properties revealed that ASnX3 (A = Na and Li; X = Cl, Br, and I) compounds have diamagnetic behavior in both normal and under pressure conditions. Meanwhile, compounds that satisfy mechanical stability requirements up to certain pressures demonstrate alternations in bulk modulus, shear modulus, and Young’s modulus. The compounds show ductile behavior as their Poisson’s ratio values range between 0.28 and 0.44 for every compound. Increasing pressure increases the values of the compounds, but the compounds remain in the same range of ductile material and show better ductility. Finally, increasing pressure influences the characteristics of the compounds as I-based compounds change phase transitions from semiconductor behavior to metallic behavior. On the other hand, Cl-based and Br-based compounds show semimetallic behavior for increased pressure.

Abstract Image

施加压力对锡基立方卤化物包晶 ASnX3(A = Li、Na 和 X = Cl、Br 和 I)光电应用的影响
由于过氧化物晶的特殊性质和功能,半导体行为已成为自然能源生产、储存和转换以及医疗技术领域众多先进技术中一种前景广阔的物质。此外,这种特性也为太阳能电池替代传统的硅基光伏系统提供了巨大的机遇,因为它们能更高效、更经济地将太阳光转化为电能。在此,我们首次研究了 0 至 5 GPa 不同静水压力下的无铅环保型立方包光体 ASnX3(A = Na 和 Li;X = Cl、Br 和 I)。利用空间群为 221 (Pm3m)的 GGA + PBE 函数方法,ASnX3 化合物(A = Na 和 Li;X = Cl、Br 和 I)在 0 GPa 时显示出直接带隙,Li 基卤化物的带隙范围为 0.790 至 0.282 eV,Na 基卤化物的带隙范围为 0.760 至 0.296 eV,表明了它们在包晶晶格内的半导体性质。此外,我们的分析还发现,导带和价带在费米级上方的某一点相交,这影响了半导体向金属的转变或半金属态的产生。此外,还研究了化合物的光学和结构特性,当压力从 0 GPa 上升到 5 GPa 时,吸收发生了红移。磁性分析表明,ASnX3(A = Na 和 Li;X = Cl、Br 和 I)化合物在正常和加压条件下都具有二磁性。同时,在一定压力下满足机械稳定性要求的化合物在体积模量、剪切模量和杨氏模量方面表现出交替变化。由于每种化合物的泊松比值都在 0.28 到 0.44 之间,因此化合物表现出延展性。增加压力会增加化合物的数值,但化合物仍保持在延展性材料的相同范围内,并显示出更好的延展性。最后,压力的增加会影响化合物的特性,因为 I 型化合物会发生从半导体行为到金属行为的相变。另一方面,Cl 基和 Br 基化合物在压力增加时表现出半金属性。
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来源期刊
International Journal of Energy Research
International Journal of Energy Research 工程技术-核科学技术
CiteScore
9.80
自引率
8.70%
发文量
1170
审稿时长
3.1 months
期刊介绍: The International Journal of Energy Research (IJER) is dedicated to providing a multidisciplinary, unique platform for researchers, scientists, engineers, technology developers, planners, and policy makers to present their research results and findings in a compelling manner on novel energy systems and applications. IJER covers the entire spectrum of energy from production to conversion, conservation, management, systems, technologies, etc. We encourage papers submissions aiming at better efficiency, cost improvements, more effective resource use, improved design and analysis, reduced environmental impact, and hence leading to better sustainability. IJER is concerned with the development and exploitation of both advanced traditional and new energy sources, systems, technologies and applications. Interdisciplinary subjects in the area of novel energy systems and applications are also encouraged. High-quality research papers are solicited in, but are not limited to, the following areas with innovative and novel contents: -Biofuels and alternatives -Carbon capturing and storage technologies -Clean coal technologies -Energy conversion, conservation and management -Energy storage -Energy systems -Hybrid/combined/integrated energy systems for multi-generation -Hydrogen energy and fuel cells -Hydrogen production technologies -Micro- and nano-energy systems and technologies -Nuclear energy -Renewable energies (e.g. geothermal, solar, wind, hydro, tidal, wave, biomass) -Smart energy system
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